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YEr3Hg8

Alexandria ALEX

Alex-ID: agm017674572 · 空间群: Pm (#6)

基础信息

化学式
YEr3Hg8
Alex-ID
agm017674572
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
291.28
ų
晶胞参数 a
5.0396
Å
晶胞参数 b
6.3893
Å
晶胞参数 c
9.0462
Å
α 角
89.68
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
YEr3Hg8
Y
1.00 · 8.3%
Er
3.00 · 25.0%
Hg
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.3608
eV/atom
校正后总能量
-27.3691
eV
原始总能量
-27.3691
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
5.7007
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_97_spg21

分解产物

Er3Hg5 YHg3

计算时间

2025-01-22 04:40:51

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017674572).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017674572
data_agm017674572
_cell_length_a     5.03958
_cell_length_b     6.38929
_cell_length_c     9.04622
_cell_angle_alpha  89.68237
_cell_angle_beta   90.00016
_cell_angle_gamma  89.98511
_cell_volume       291.27809
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.24984 0.69565 0.41319 1.00000
  Er1 Er 0.74986 0.80976 0.91560 1.00000
  Er2 Er 0.74990 0.30798 0.59181 1.00000
  Er3 Er 0.24984 0.18762 0.09019 1.00000
  Hg1 Hg 0.74993 0.97095 0.24975 1.00000
  Hg2 Hg 0.24993 0.68193 0.07828 1.00000
  Hg3 Hg 0.74976 0.81408 0.58393 1.00000
  Hg4 Hg 0.24981 0.52672 0.74948 1.00000
  Hg5 Hg 0.74990 0.46907 0.25491 1.00000
  Hg6 Hg 0.24996 0.19173 0.42318 1.00000
  Hg7 Hg 0.24977 0.02680 0.75550 1.00000
  Hg8 Hg 0.74977 0.31428 0.92449 1.00000
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